2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C8H4F3IN2 — CID 171783031

IUPAC2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(I)n1
InChIInChI=1S/C8H4F3IN2/c1-4-2-6(8(9,10)11)5(3-13)7(12)14-4/h2H,1H3
InChIKeyKQNZZMDOVAVBMT-UHFFFAOYSA-N
MW312.03 g/mol
LogP2.89
Rot. Bonds

About 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171783031) has the molecular formula C8H4F3IN2 and a molecular weight of 312.03 g/mol. Its IUPAC name is 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171783031
Molecular FormulaC8H4F3IN2
Molecular Weight312.03 g/mol
Exact Mass311.94
IUPAC Name2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(I)n1
InChIInChI=1S/C8H4F3IN2/c1-4-2-6(8(9,10)11)5(3-13)7(12)14-4/h2H,1H3
InChIKeyKQNZZMDOVAVBMT-UHFFFAOYSA-N
XLogP2.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.03
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171783031) is 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(I)n1.
What is the InChIKey of 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KQNZZMDOVAVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2/c1-4-2-6(8(9,10)11)5(3-13)7(12)14-4/h2H,1H3.
What are the key properties of 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 312.03 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171783031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).